4-(4-methoxyphenoxy)-1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperidine

• ChemBase编号: 440027
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)[C@@H]1CSCN1C
• InChI: InChI=1S/C17H24N2O3S/c1-18-12-23-11-16(18)17(20)19-9-7-15(8-10-19)22-14-5-3-13(21-2)4-6-14/h3-6,15-16H,7-12H2,1-2H3/t16-/m0/s1
• InChIKey: PMMSNLQAOPXTOT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenoxy)-1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperidine
• IUPAC传统名: 4-(4-methoxyphenoxy)-1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperidine
• 别名: 4-(4-methoxyphenoxy)-1-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0719312
• LogD (pH = 7.4): 1.2778863
• Log P: 1.2812599
• 摩尔折射率: 92.1818 cm^3
• 极化性: 36.286407 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.51
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4